Details of the Drug

General Information of Drug (ID: DML54EA)

Drug Name
Isopropyl dodecylfluorophosphonate
Synonyms
IDFP; Isopropyl dodecylfluorophosphonate; 615250-02-7; CHEMBL333149; Isopropyl Dodecylphosphonofluoridate; isopropyl dodecylphosphonofluoridoate; C15H32FO2P; SCHEMBL6115190; CTK8E7841; DTXSID00647212; MolPort-006-822-693; HMS3648I13; BDBM50132717; 1797AH; Propan-2-yl dodecylphosphonofluoridate; RT-013317; LS-192335; Dodecyl(fluoro)phosphinic acid isopropyl ester; SR-01000946223
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 294.39
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H32FO2P
IUPAC Name
1-[fluoro(propan-2-yloxy)phosphoryl]dodecane
Canonical SMILES
CCCCCCCCCCCCP(=O)(OC(C)C)F
InChI
InChI=1S/C15H32FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-19(16,17)18-15(2)3/h15H,4-14H2,1-3H3
InChIKey
SFRALHFBKRAJPW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24762154
ChEBI ID
CHEMBL333149
CAS Number
615250-02-7
TTD ID
D0HQ4M
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_HUMAN Inhibitor [1]
Fatty acid amide hydrolase (FAAH) TTDP1UC NOUNIPROTAC Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
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References

1 Activation of the endocannabinoid system by organophosphorus nerve agents. Nat Chem Biol. 2008 Jun;4(6):373-8.